[ CAS No. 128632-03-1 ] {[proInfo.proName]}

Name: 128632-03-1|5-(Bromomethyl)-2-methoxypyridine|95%
Brand: Ambeed
SKU: A180366
Rating: 93 (40 reviews)

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Cat. No.: {[proInfo.prAm]}

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Limited Quantity	USD 15-60
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Inaccessible (Haz class 6.1), International	USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic	USD 100+
Accessible (Haz class 3, 4, 5 or 8), International	USD 200+

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Structure of 128632-03-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 128632-03-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 128632-03-1 ]

SDS Specification

Alternatived Products of [ 128632-03-1 ]

Product Details of [ 128632-03-1 ]

CAS No. :	128632-03-1	MDL No. :	MFCD11520713
Formula :	C₇H₈BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LCLDNQYXVDKJMX-UHFFFAOYSA-N
M.W :	202.05	Pubchem ID :	182933
Synonyms :

Calculated chemistry of [ 128632-03-1 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.57
TPSA :	22.12 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	1.72
Log Po/w (WLOGP) :	1.83
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	1.83

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.656 mg/ml ; 0.00325 mol/l
Class :	Soluble
Log S (Ali) :	-1.8
Solubility :	3.2 mg/ml ; 0.0158 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.42
Solubility :	0.0777 mg/ml ; 0.000385 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

Safety of [ 128632-03-1 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P362+P364-P405-P501	UN#:	3261
Hazard Statements:	H302+H312-H314	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 128632-03-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 128632-03-1 ]
Downstream synthetic route of [ 128632-03-1 ]

[ 128632-03-1 ] Synthesis Path-Upstream 1~3

1
[ 58584-63-7 ]
[ 128632-03-1 ]

Yield	Reaction Conditions	Operation in experiment
44.1%	With phosphorus tribromide In chloroform at 0 - 20℃; for 1 h;	(6-Methoxypyridin-3-yl)methanol (250 mg, 1.797 mmol, commercially available from, forexample, Fluorochem) was dissolved in chloroform (20 mL) in a 50 mL round-bottomed flask, opento the atmosphere and phosphorus tribromide (0.188 mL, 1.989 mmol) was added slowly at 0 °C. The reaction mixture was stirred at rt for 1 h. The aqueous layer was extracted with DCM (3 x 30 mL) and the organic layers were combined, washed with brine (30 mL), passed through a hydrophobic frit and evaporated under vacuum. The resulting oil was loaded in DCM and purified byBiotage Isolera SNAP 25 g silica chromatography using a gradient of O-4Opercent cyclohexane/ethyl acetate. The product containing fractions were combined to give the title compound (160 mg, 0.792 mmol, 44.lpercent yield) as a colourless oil.LCMS (2 mm Formic):Rt = 0.93 mi [MH] = 202.

Reference： [1] Journal of Labelled Compounds and Radiopharmaceuticals, 2007, vol. 50, # 5-6, p. 613 - 615
[2] Patent: WO2017/37116, 2017, A1, . Location in patent: Page/Page column 76

2
[ 26218-80-4 ]
[ 128632-03-1 ]

Reference： [1] Journal of Labelled Compounds and Radiopharmaceuticals, 2007, vol. 50, # 5-6, p. 613 - 615
[2] Patent: US2004/121316, 2004, A1,

3
[ 5326-23-8 ]
[ 128632-03-1 ]

Reference： [1] Journal of Labelled Compounds and Radiopharmaceuticals, 2007, vol. 50, # 5-6, p. 613 - 615

[ 128632-03-1 ] Synthesis Path-Downstream 1~14

Yield	Reaction Conditions	Operation in experiment
		Compound 62 is hydrogenated with 10% Pd-C in the presence of acetic acid to give compound 63. Compound 63 reacts with aldehyde 6 in the presence of MgSO4 to form imine, which is reduced with sodium cyanoborohydride to generate compound 64. Compound 65 is prepared from 2-hydroxy-5-bromopyridine by alkylation. J. Med. Chem. 1992, 35, 3525.

2
[ 58584-63-7 ]
[ 128632-03-1 ]

Yield	Reaction Conditions	Operation in experiment
63%	With phosphorus tribromide; In dichloromethane; at 0 - 20℃; for 2h;	To a stirred solution of <strong>[58584-63-7](6-methoxypyridin-3-yl)methanol</strong> (0.60 g, 4.316 mmol, 1.0 eq) in DCM (20 mL), was added PBr3 (0.50 mL, 5.179 mmol, 1.2 eq) was added at 0 C. and the reaction was then stirred at RT for 2 h. After completion of the reaction (monitored by TLC, TLC system 5% MeOH in DCM, Rf-0.3), the reaction was quenched with sat. NaHCO3 solution (50 mL), extracted with DCM (3×50 mL), dried over Na2SO4 and concentrated to get 5-(bromomethyl)-2-methoxypyridine (0.55 g, 63%).
44.1%	With phosphorus tribromide; In chloroform; at 0 - 20℃; for 1h;	(6-Methoxypyridin-3-yl)methanol (250 mg, 1.797 mmol, commercially available from, forexample, Fluorochem) was dissolved in chloroform (20 mL) in a 50 mL round-bottomed flask, opento the atmosphere and phosphorus tribromide (0.188 mL, 1.989 mmol) was added slowly at 0 C. The reaction mixture was stirred at rt for 1 h. The aqueous layer was extracted with DCM (3 x 30 mL) and the organic layers were combined, washed with brine (30 mL), passed through a hydrophobic frit and evaporated under vacuum. The resulting oil was loaded in DCM and purified byBiotage Isolera SNAP 25 g silica chromatography using a gradient of O-4O% cyclohexane/ethyl acetate. The product containing fractions were combined to give the title compound (160 mg, 0.792 mmol, 44.l% yield) as a colourless oil.LCMS (2 mm Formic):Rt = 0.93 mi [MH] = 202.

Reference： [1]Patent: US2019/185455,2019,A1 .Location in patent: Paragraph 0354-0355
[2]Journal of labelled compounds and radiopharmaceuticals,2007,vol. 50,p. 613 - 615
[3]Patent: WO2017/37116,2017,A1 .Location in patent: Page/Page column 76

3
[ 128632-03-1 ]
C₁₂⁽¹⁴⁾CH₂₁O₃NS [ No CAS ]
C₁₉⁽¹⁴⁾CH₂₈O₄N₂S [ No CAS ]